N-(propan-2-yl)-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine

• ChemBase编号: 519819
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(ncn1)NC(C)C)NCc1ncccc1
• Canonical SMILES: CC(Nc1ncnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H21N7/c1-13(2)26-19-10-17(24-12-25-19)16-9-18(27-20-15(16)6-8-22-20)23-11-14-5-3-4-7-21-14/h3-10,12-13H,11H2,1-2H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: TUJVCSLFOMGXBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-6-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• 别名: 4-[6-(isopropylamino)pyrimidin-4-yl]-N-(pyridin-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.836746
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6740339
• LogD (pH = 7.4): 2.8251982
• Log P: 2.8274896
• 摩尔折射率: 108.4842 cm^3
• 极化性: 41.49898 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.6
• LOG S: -2.74
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 6